6-methoxy-1,3-benzodioxole-5-carboxylic acid

C9H8O5 — CID 11052552

IUPAC6-methoxy-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C9H8O5/c1-12-6-3-8-7(13-4-14-8)2-5(6)9(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKeyKISJQBUVHAHZFD-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.12
Rot. Bonds2

About 6-methoxy-1,3-benzodioxole-5-carboxylic acid

6-methoxy-1,3-benzodioxole-5-carboxylic acid (PubChem CID 11052552) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 6-methoxy-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-1,3-benzodioxole-5-carboxylic acid
PubChem CID11052552
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name6-methoxy-1,3-benzodioxole-5-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)OCO2
InChIInChI=1S/C9H8O5/c1-12-6-3-8-7(13-4-14-8)2-5(6)9(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKeyKISJQBUVHAHZFD-UHFFFAOYSA-N
XLogP1.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-1,3-benzodioxole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-methoxy-1,3-benzodioxole-5-carboxylic acid (CID 11052552) is 6-methoxy-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-methoxy-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-methoxy-1,3-benzodioxole-5-carboxylic acid is COc1cc2c(cc1C(=O)O)OCO2.
What is the InChIKey of 6-methoxy-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is KISJQBUVHAHZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-12-6-3-8-7(13-4-14-8)2-5(6)9(10)11/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 6-methoxy-1,3-benzodioxole-5-carboxylic acid?
6-methoxy-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 11052552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).